CID 291785

2-hydroxy-3-methyl-5-(methylthio)-benzyl alcohol

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CC1=CC(=CC(=C1O)CO)SC

InChI

InChI=1S/C9H12O2S/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4,10-11H,5H2,1-2H3

InChIKey

KXBVWXBKFNILQH-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-methyl-4-methylsulfanylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 184.0558 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.063076	136.1
[M+Na]+	207.045018	145.3
[M-H]-	183.048524	138.0
[M+NH4]+	202.089623	156.0
[M+K]+	223.018958	141.6
[M+H-H2O]+	167.053060	131.3
[M+HCOO]-	229.054001	152.7
[M+CH3COO]-	243.069651	177.4
[M+Na-2H]-	205.030466	138.1
[M]+	184.05525142	138.4
[M]-	184.05634858	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe